Electronic Properties of [RMNH]n (R=H,CH3, M=Al,Ga,In) Oligomers

A. V. Pomogaeva, dr. V. A. Pomogaev, A Y Timoshkin

Результат исследований: Материалы конференцийтезисы


Structural and electronic properties of the rod-like oligomers R3-[RMNH]3n-H3 and [RMNH]3n+1 (M=Ga,Al,In R=H,CH3 n=3-40) of different lengths have been explored using quantum chemical methods at DFT/TDDFT level of theory. Clusters up to 8 nm of length were considered. Influence of partial substitution of Ga atoms with Al or In on the electronic structure of the oligomers has been studied. It is found that end effects (a type of terminal groups of the oligomers) play a dominant role and determine their electronic properties.
Язык оригиналане определен
СостояниеОпубликовано - 2014
СобытиеGordon Research Conference on Computational Chemistry - West Dover, Соединенные Штаты Америки
Продолжительность: 20 июл 201425 июл 2014


конференцияGordon Research Conference on Computational Chemistry
Страна/TерриторияСоединенные Штаты Америки
ГородWest Dover
Адрес в сети Интернет